REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dce_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHEE EELKPPEQEI EIDRNIIQEE EKQAIPEFFE GRQAKTPERY DATA SEQUENCE LKIRNYILDQ WEICKPKYLN KTSVRPGLKN CGDVNCIGRI HTYLELIGAI DATA SEQUENCE NFGCEQAVYN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.634 115.068 115.700 0.002 0.000 2.671 2 S HA 0.791 5.263 4.470 0.003 0.000 0.277 2 S C -1.201 173.401 174.600 0.003 0.000 1.165 2 S CA -0.602 57.599 58.200 0.003 0.000 0.822 2 S CB 2.397 65.599 63.200 0.003 0.000 1.150 2 S HN 0.777 9.088 8.310 0.002 0.000 0.479 3 S N -0.393 115.310 115.700 0.004 0.000 2.542 3 S HA 0.232 4.704 4.470 0.004 0.000 0.276 3 S C -1.267 173.336 174.600 0.006 0.000 1.148 3 S CA 0.360 58.562 58.200 0.004 0.000 0.886 3 S CB 0.327 63.529 63.200 0.004 0.000 1.109 3 S HN 0.376 8.689 8.310 0.004 0.000 0.458 4 G N 2.824 111.627 108.800 0.006 0.000 2.583 4 G HA2 0.150 4.115 3.960 0.008 0.000 0.214 4 G HA3 0.150 4.115 3.960 0.008 0.000 0.214 4 G C -0.433 174.473 174.900 0.010 0.000 2.072 4 G CA -0.066 45.039 45.100 0.008 0.000 0.745 4 G HN 0.133 8.427 8.290 0.006 0.000 0.762 5 S N -0.852 114.855 115.700 0.011 0.000 3.748 5 S HA -0.160 4.317 4.470 0.011 0.000 0.329 5 S C -1.281 173.330 174.600 0.019 0.000 1.104 5 S CA -0.436 57.772 58.200 0.013 0.000 0.954 5 S CB 0.023 63.229 63.200 0.011 0.000 0.910 5 S HN 0.030 8.346 8.310 0.010 0.000 0.494 6 S N -0.558 115.155 115.700 0.021 0.000 2.568 6 S HA 0.432 4.923 4.470 0.035 0.000 0.293 6 S C -0.717 173.906 174.600 0.037 0.000 1.089 6 S CA -0.539 57.678 58.200 0.029 0.000 0.945 6 S CB 1.431 64.645 63.200 0.023 0.000 1.077 6 S HN -0.270 8.051 8.310 0.018 0.000 0.485 7 G N 1.069 109.904 108.800 0.058 0.000 2.552 7 G HA2 0.038 4.033 3.960 0.058 0.000 0.137 7 G HA3 0.038 4.034 3.960 0.060 0.000 0.137 7 G C -1.479 173.511 174.900 0.149 0.000 1.135 7 G CA 0.116 45.260 45.100 0.074 0.000 1.047 7 G HN -0.178 8.152 8.290 0.066 0.000 0.501 8 H N 0.774 119.848 119.070 0.006 0.000 2.839 8 H HA -0.084 4.476 4.556 0.007 0.000 0.298 8 H C -1.177 174.156 175.328 0.009 0.000 1.224 8 H CA 0.017 56.069 56.048 0.007 0.000 1.144 8 H CB -0.355 29.410 29.762 0.005 0.000 1.372 8 H HN -0.076 8.265 8.280 0.102 0.000 0.408 9 E N -1.595 118.701 120.200 0.160 0.000 2.355 9 E HA 0.232 4.631 4.350 0.083 0.000 0.261 9 E C -1.184 175.465 176.600 0.083 0.000 0.943 9 E CA -0.889 55.567 56.400 0.094 0.000 0.806 9 E CB 1.112 30.845 29.700 0.055 0.000 1.286 9 E HN 0.212 8.647 8.360 0.126 0.000 0.424 10 E N 1.395 121.632 120.200 0.062 0.000 2.452 10 E HA -0.208 4.182 4.350 0.068 0.000 0.261 10 E C -1.098 175.533 176.600 0.051 0.000 0.987 10 E CA -0.172 56.263 56.400 0.059 0.000 0.926 10 E CB 0.682 30.412 29.700 0.050 0.000 0.934 10 E HN -0.083 8.308 8.360 0.051 0.000 0.452 11 E N 5.189 125.420 120.200 0.051 0.000 1.986 11 E HA -0.016 4.357 4.350 0.038 0.000 0.264 11 E C -0.443 176.184 176.600 0.044 0.000 1.023 11 E CA -0.964 55.462 56.400 0.043 0.000 0.834 11 E CB -0.671 29.052 29.700 0.039 0.000 1.111 11 E HN 0.205 8.600 8.360 0.057 0.000 0.417 12 E N -0.378 119.845 120.200 0.038 0.000 2.499 12 E HA -0.366 4.004 4.350 0.034 0.000 0.247 12 E C -1.102 175.528 176.600 0.049 0.000 1.257 12 E CA 1.182 57.605 56.400 0.038 0.000 0.717 12 E CB -0.726 28.994 29.700 0.032 0.000 1.264 12 E HN 0.111 8.491 8.360 0.035 0.000 0.407 13 L N -7.481 113.776 121.223 0.056 0.000 2.323 13 L HA 0.384 4.769 4.340 0.075 0.000 0.265 13 L C -1.871 175.036 176.870 0.061 0.000 1.012 13 L CA -0.813 54.070 54.840 0.070 0.000 0.820 13 L CB 2.670 44.781 42.059 0.088 0.000 1.334 13 L HN -0.714 7.500 8.230 0.052 0.047 0.427 14 K N 0.444 120.879 120.400 0.058 0.000 2.570 14 K HA 0.225 4.568 4.320 0.038 0.000 0.256 14 K C -2.525 174.060 176.600 -0.025 0.000 0.939 14 K CA -2.755 53.548 56.287 0.027 0.000 0.833 14 K CB 2.203 34.712 32.500 0.015 0.000 1.318 14 K HN -0.148 8.143 8.250 0.070 0.000 0.433 15 P HA 0.304 4.371 4.420 -0.588 0.000 0.272 15 P C -2.286 174.845 177.300 -0.283 0.000 1.223 15 P CA -1.104 61.809 63.100 -0.310 0.000 0.784 15 P CB -0.597 30.997 31.700 -0.176 0.000 0.923 16 P HA 0.111 4.463 4.420 -0.114 0.000 0.272 16 P C -0.556 176.726 177.300 -0.030 0.000 1.230 16 P CA -0.674 62.328 63.100 -0.164 0.000 0.788 16 P CB 1.413 33.041 31.700 -0.120 0.000 0.949 17 E N -0.020 120.208 120.200 0.046 0.000 2.244 17 E HA 0.074 4.465 4.350 0.069 0.000 0.196 17 E C -0.817 175.912 176.600 0.214 0.000 0.939 17 E CA 1.135 57.588 56.400 0.088 0.000 0.884 17 E CB 0.868 30.588 29.700 0.033 0.000 0.850 17 E HN 0.400 8.769 8.360 0.014 0.000 0.481 18 Q N -2.817 117.052 119.800 0.115 0.000 2.353 18 Q HA 0.117 4.475 4.340 0.031 0.000 0.275 18 Q C -1.845 173.806 176.000 -0.581 0.000 1.029 18 Q CA -1.291 54.430 55.803 -0.137 0.000 0.848 18 Q CB 1.350 30.032 28.738 -0.093 0.000 1.390 18 Q HN -0.536 7.757 8.270 0.039 0.000 0.401 19 E N 2.577 121.924 120.200 -1.422 0.000 2.558 19 E HA -0.185 3.642 4.350 -0.872 0.000 0.255 19 E C -0.104 176.239 176.600 -0.427 0.000 0.968 19 E CA 0.875 56.675 56.400 -1.001 0.000 0.939 19 E CB 0.439 29.573 29.700 -0.944 0.000 0.921 19 E HN 0.231 7.341 8.360 -2.082 0.000 0.477 20 I N 0.015 120.418 120.570 -0.278 0.000 3.514 20 I HA 0.323 4.403 4.170 -0.150 0.000 0.300 20 I C -1.710 174.339 176.117 -0.113 0.000 1.194 20 I CA -2.205 58.998 61.300 -0.162 0.000 0.968 20 I CB 2.040 39.967 38.000 -0.122 0.000 1.418 20 I HN 0.066 8.108 8.210 -0.281 0.000 0.614 21 E N 0.559 120.718 120.200 -0.068 0.000 2.212 21 E HA 0.130 4.460 4.350 -0.033 0.000 0.268 21 E C -1.896 174.695 176.600 -0.015 0.000 0.902 21 E CA -0.463 55.916 56.400 -0.036 0.000 0.779 21 E CB 1.383 31.067 29.700 -0.026 0.000 1.172 21 E HN 0.077 8.400 8.360 -0.061 0.000 0.409 22 I N 2.428 122.998 120.570 0.001 0.000 2.730 22 I HA 0.177 4.366 4.170 0.032 0.000 0.298 22 I C -1.615 174.519 176.117 0.027 0.000 1.089 22 I CA -1.600 59.713 61.300 0.023 0.000 1.041 22 I CB 2.893 40.909 38.000 0.026 0.000 1.235 22 I HN 0.127 8.339 8.210 0.003 0.000 0.423 23 D N 3.623 124.046 120.400 0.038 0.000 2.303 23 D HA 0.296 4.949 4.640 0.021 0.000 0.236 23 D C -0.461 175.858 176.300 0.031 0.000 1.068 23 D CA -0.433 53.585 54.000 0.030 0.000 0.830 23 D CB 2.616 43.434 40.800 0.030 0.000 1.109 23 D HN 0.432 8.834 8.370 0.053 0.000 0.496 24 R N 1.920 122.429 120.500 0.015 0.000 2.323 24 R HA -0.119 4.215 4.340 -0.010 0.000 0.198 24 R C 0.335 176.637 176.300 0.002 0.000 0.988 24 R CA 1.172 57.271 56.100 -0.000 0.000 1.041 24 R CB -0.008 30.287 30.300 -0.007 0.000 0.926 24 R HN 0.499 8.777 8.270 0.013 0.000 0.476 25 N N -2.756 115.953 118.700 0.015 0.000 2.159 25 N HA 0.034 4.783 4.740 0.015 0.000 0.217 25 N C -1.238 174.291 175.510 0.031 0.000 1.223 25 N CA 0.208 53.269 53.050 0.018 0.000 0.896 25 N CB 1.582 40.077 38.487 0.012 0.000 1.064 25 N HN -0.240 8.066 8.380 0.018 0.086 0.518 26 I N -0.317 120.277 120.570 0.040 0.000 2.582 26 I HA 0.102 4.299 4.170 0.044 0.000 0.292 26 I C -1.510 174.653 176.117 0.077 0.000 1.066 26 I CA -0.661 60.667 61.300 0.047 0.000 1.053 26 I CB 3.705 41.723 38.000 0.031 0.000 1.241 26 I HN -0.915 7.196 8.210 0.039 0.123 0.421 27 I N 6.406 127.023 120.570 0.079 0.000 2.388 27 I HA 0.165 4.442 4.170 0.177 0.000 0.281 27 I C -0.681 175.443 176.117 0.011 0.000 1.046 27 I CA -0.635 60.730 61.300 0.108 0.000 1.187 27 I CB -0.425 37.669 38.000 0.157 0.000 1.351 27 I HN 0.331 8.574 8.210 0.055 0.000 0.472 28 Q N 6.852 126.674 119.800 0.036 0.000 2.306 28 Q HA 0.130 4.453 4.340 -0.027 0.000 0.241 28 Q C 1.357 177.340 176.000 -0.028 0.000 0.948 28 Q CA -1.073 54.730 55.803 -0.001 0.000 0.886 28 Q CB 0.967 29.720 28.738 0.026 0.000 1.227 28 Q HN -0.304 8.206 8.270 0.084 -0.189 0.457 29 E N 2.385 122.550 120.200 -0.057 0.000 2.187 29 E HA -0.537 3.729 4.350 -0.140 0.000 0.199 29 E C 1.434 178.022 176.600 -0.020 0.000 1.004 29 E CA 3.294 59.650 56.400 -0.073 0.000 0.813 29 E CB -0.650 29.016 29.700 -0.056 0.000 0.736 29 E HN 0.659 8.989 8.360 -0.051 0.000 0.468 30 E N -0.072 120.148 120.200 0.033 0.000 2.086 30 E HA -0.352 4.049 4.350 0.084 0.000 0.200 30 E C 2.330 179.033 176.600 0.171 0.000 1.012 30 E CA 3.128 59.589 56.400 0.102 0.000 0.812 30 E CB -0.672 29.099 29.700 0.117 0.000 0.743 30 E HN 0.318 8.666 8.360 0.026 0.028 0.453 31 E N -2.800 117.506 120.200 0.178 0.000 2.112 31 E HA -0.144 4.374 4.350 0.281 0.000 0.190 31 E C 2.211 178.796 176.600 -0.026 0.000 0.979 31 E CA 2.184 58.702 56.400 0.196 0.000 0.814 31 E CB -0.010 29.923 29.700 0.389 0.000 0.762 31 E HN -0.345 8.005 8.360 0.142 0.095 0.460 32 K N -1.133 119.251 120.400 -0.026 0.000 2.209 32 K HA -0.249 4.216 4.320 0.242 0.000 0.204 32 K C 1.843 178.418 176.600 -0.042 0.000 1.048 32 K CA 2.717 58.971 56.287 -0.055 0.000 0.940 32 K CB -0.236 32.041 32.500 -0.371 0.000 0.729 32 K HN -0.612 7.536 8.250 -0.041 0.077 0.451 33 Q N -3.889 115.863 119.800 -0.079 0.000 2.297 33 Q HA -0.149 4.160 4.340 -0.051 0.000 0.204 33 Q C 0.740 176.654 176.000 -0.142 0.000 0.962 33 Q CA 1.939 57.698 55.803 -0.073 0.000 0.879 33 Q CB 0.454 29.174 28.738 -0.030 0.000 0.947 33 Q HN 0.014 8.219 8.270 -0.064 0.027 0.462 34 A N -2.751 119.867 122.820 -0.336 0.000 2.167 34 A HA 0.148 4.289 4.320 -0.299 0.000 0.208 34 A C -0.277 177.050 177.584 -0.430 0.000 1.198 34 A CA 1.494 53.198 52.037 -0.555 0.000 0.863 34 A CB 2.159 20.183 19.000 -1.626 0.000 0.904 34 A HN -0.431 7.339 8.150 -0.358 0.165 0.484 35 I N -4.332 116.033 120.570 -0.343 0.000 3.158 35 I HA 0.491 4.545 4.170 -0.194 0.000 0.344 35 I C -2.224 173.837 176.117 -0.094 0.000 1.459 35 I CA -3.944 57.202 61.300 -0.256 0.000 0.956 35 I CB -1.067 36.613 38.000 -0.533 0.000 1.793 35 I HN 0.236 8.071 8.210 -0.307 0.191 0.522 36 P HA -0.086 4.577 4.420 0.389 -0.010 0.226 36 P C 1.183 178.489 177.300 0.009 0.000 1.153 36 P CA 2.137 65.311 63.100 0.125 0.000 0.777 36 P CB -0.344 31.378 31.700 0.037 0.000 0.794 37 E N 0.448 120.575 120.200 -0.121 0.000 2.110 37 E HA -0.251 4.006 4.350 -0.156 0.000 0.193 37 E C 1.990 178.398 176.600 -0.319 0.000 0.988 37 E CA 2.552 58.818 56.400 -0.223 0.000 0.804 37 E CB -1.321 28.195 29.700 -0.306 0.000 0.745 37 E HN 0.392 8.625 8.360 -0.127 0.051 0.458 38 F N -2.555 117.167 119.950 -0.380 0.000 2.661 38 F HA -0.217 4.135 4.527 -0.292 0.000 0.298 38 F C -0.616 174.851 175.800 -0.555 0.000 1.137 38 F CA 1.888 59.585 58.000 -0.506 0.000 1.454 38 F CB 0.351 38.923 39.000 -0.714 0.000 1.103 38 F HN -0.830 7.290 8.300 -0.282 0.011 0.577 39 F N -5.563 114.417 119.950 0.050 0.000 2.653 39 F HA 0.070 4.627 4.527 0.050 0.000 0.304 39 F C 0.309 176.107 175.800 -0.005 0.000 1.092 39 F CA -1.263 56.749 58.000 0.019 0.000 1.279 39 F CB -0.035 38.953 39.000 -0.019 0.000 1.044 39 F HN -0.669 7.352 8.300 -0.132 0.200 0.564 40 E N -0.187 120.063 120.200 0.084 0.000 2.031 40 E HA -0.170 4.211 4.350 0.051 0.000 0.193 40 E C 1.231 177.855 176.600 0.040 0.000 0.994 40 E CA 2.005 58.427 56.400 0.037 0.000 0.800 40 E CB 0.591 30.276 29.700 -0.026 0.000 0.752 40 E HN -0.611 7.575 8.360 0.008 0.178 0.447 41 G N -4.300 104.519 108.800 0.032 0.000 2.161 41 G HA2 -0.260 3.733 3.960 0.054 0.000 0.140 41 G HA3 -0.260 3.720 3.960 0.032 0.000 0.140 41 G C -0.426 174.482 174.900 0.013 0.000 1.040 41 G CA -0.387 44.733 45.100 0.034 0.000 0.735 41 G HN 0.183 8.482 8.290 0.014 0.000 0.496 42 R N -0.756 119.739 120.500 -0.007 0.000 2.649 42 R HA 0.173 4.503 4.340 -0.015 0.000 0.270 42 R C 0.266 176.566 176.300 -0.000 0.000 1.105 42 R CA -1.103 54.986 56.100 -0.019 0.000 1.193 42 R CB 0.549 30.816 30.300 -0.056 0.000 1.120 42 R HN -0.105 8.155 8.270 -0.018 0.000 0.561 43 Q N -0.533 119.266 119.800 -0.002 0.000 2.331 43 Q HA -0.105 4.247 4.340 0.019 0.000 0.203 43 Q C 0.263 176.272 176.000 0.014 0.000 0.944 43 Q CA 1.855 57.664 55.803 0.010 0.000 0.892 43 Q CB 0.011 28.753 28.738 0.006 0.000 0.983 43 Q HN 0.366 8.629 8.270 -0.011 0.000 0.482 44 A N 0.767 123.587 122.820 -0.000 0.000 1.924 44 A HA -0.002 4.330 4.320 0.021 0.000 0.211 44 A C -0.542 177.062 177.584 0.034 0.000 1.198 44 A CA 0.783 52.824 52.037 0.006 0.000 0.657 44 A CB 0.178 19.165 19.000 -0.021 0.000 0.852 44 A HN -0.304 7.804 8.150 -0.017 0.032 0.454 45 K N -0.944 119.448 120.400 -0.013 0.000 2.262 45 K HA 0.140 4.567 4.320 0.179 0.000 0.282 45 K C -1.553 175.157 176.600 0.184 0.000 1.066 45 K CA -0.940 55.356 56.287 0.016 0.000 0.901 45 K CB 0.368 32.638 32.500 -0.384 0.000 1.089 45 K HN -0.283 7.938 8.250 -0.049 0.000 0.476 46 T N -0.224 114.548 114.554 0.363 0.000 2.908 46 T HA 0.564 5.000 4.350 0.143 0.000 0.290 46 T C -1.171 173.597 174.700 0.113 0.000 1.034 46 T CA -3.932 58.281 62.100 0.189 0.000 1.010 46 T CB 2.167 71.100 68.868 0.108 0.000 1.068 46 T HN -0.110 8.450 8.240 0.533 0.000 0.481 47 P HA -0.090 4.181 4.420 -0.247 0.000 0.223 47 P C 0.849 178.192 177.300 0.072 0.000 1.151 47 P CA 1.794 64.914 63.100 0.032 0.000 0.787 47 P CB 0.439 32.330 31.700 0.319 0.000 0.788 48 E N -2.040 118.188 120.200 0.046 0.000 2.216 48 E HA -0.201 4.173 4.350 0.040 0.000 0.192 48 E C 1.990 178.558 176.600 -0.055 0.000 0.988 48 E CA 2.569 58.980 56.400 0.018 0.000 0.834 48 E CB -0.900 28.817 29.700 0.029 0.000 0.772 48 E HN 0.316 8.677 8.360 0.059 0.034 0.479 49 R N -0.246 120.192 120.500 -0.102 0.000 2.093 49 R HA -0.219 4.055 4.340 -0.110 0.000 0.224 49 R C 1.592 177.680 176.300 -0.353 0.000 1.101 49 R CA 2.817 58.815 56.100 -0.170 0.000 0.979 49 R CB 0.016 30.258 30.300 -0.096 0.000 0.877 49 R HN -0.650 7.456 8.270 -0.069 0.123 0.441 50 Y N 0.169 120.033 120.300 -0.727 0.000 2.274 50 Y HA -0.329 3.594 4.550 -1.045 0.000 0.290 50 Y C 1.109 176.812 175.900 -0.328 0.000 1.145 50 Y CA 2.869 60.468 58.100 -0.836 0.000 1.203 50 Y CB -0.287 37.588 38.460 -0.974 0.000 0.984 50 Y HN -0.634 7.363 8.280 -0.472 0.000 0.533 51 L N -1.199 119.747 121.223 -0.462 0.000 2.023 51 L HA -0.484 3.470 4.340 -0.644 0.000 0.205 51 L C 1.799 178.508 176.870 -0.268 0.000 1.073 51 L CA 2.746 57.343 54.840 -0.405 0.000 0.745 51 L CB -0.453 41.517 42.059 -0.148 0.000 0.900 51 L HN -0.528 7.540 8.230 -0.234 0.021 0.435 52 K N -0.458 119.839 120.400 -0.172 0.000 2.052 52 K HA -0.403 3.885 4.320 -0.054 0.000 0.215 52 K C 2.430 178.985 176.600 -0.074 0.000 1.053 52 K CA 3.006 59.239 56.287 -0.091 0.000 0.934 52 K CB -0.486 31.972 32.500 -0.070 0.000 0.717 52 K HN -0.894 7.258 8.250 -0.162 0.000 0.450 53 I N -2.285 118.206 120.570 -0.132 0.000 2.142 53 I HA -0.568 3.570 4.170 -0.053 0.000 0.240 53 I C 1.541 177.636 176.117 -0.036 0.000 1.078 53 I CA 4.308 65.558 61.300 -0.082 0.000 1.343 53 I CB -0.188 37.755 38.000 -0.095 0.000 1.046 53 I HN -0.661 7.434 8.210 -0.191 0.000 0.405 54 R N -0.393 119.998 120.500 -0.181 0.000 2.122 54 R HA -0.603 3.708 4.340 -0.049 0.000 0.236 54 R C 2.122 178.402 176.300 -0.033 0.000 1.129 54 R CA 4.279 60.288 56.100 -0.150 0.000 0.925 54 R CB -0.221 29.834 30.300 -0.408 0.000 0.850 54 R HN -0.388 7.676 8.270 -0.344 0.000 0.431 55 N N -1.544 117.119 118.700 -0.061 0.000 2.089 55 N HA -0.440 4.290 4.740 -0.018 0.000 0.198 55 N C 2.124 177.663 175.510 0.047 0.000 1.017 55 N CA 3.514 56.559 53.050 -0.009 0.000 0.880 55 N CB -0.125 38.352 38.487 -0.016 0.000 1.042 55 N HN -0.029 8.269 8.380 -0.137 0.000 0.446 56 Y N 0.534 120.816 120.300 -0.030 0.000 2.070 56 Y HA -0.387 4.163 4.550 -0.001 0.000 0.280 56 Y C 1.796 177.716 175.900 0.033 0.000 1.148 56 Y CA 3.955 62.054 58.100 -0.000 0.000 1.125 56 Y CB 0.002 38.461 38.460 -0.002 0.000 0.975 56 Y HN -0.825 7.556 8.280 0.175 0.004 0.492 57 I N -0.963 119.797 120.570 0.318 0.000 2.099 57 I HA -0.677 3.704 4.170 0.352 0.000 0.239 57 I C 1.873 178.082 176.117 0.154 0.000 1.066 57 I CA 4.826 66.282 61.300 0.262 0.000 1.324 57 I CB -0.120 38.018 38.000 0.231 0.000 1.037 57 I HN -0.400 7.993 8.210 0.305 0.000 0.401 58 L N -1.714 119.573 121.223 0.105 0.000 2.137 58 L HA -0.526 3.916 4.340 0.170 0.000 0.213 58 L C 2.194 179.137 176.870 0.121 0.000 1.085 58 L CA 3.317 58.231 54.840 0.123 0.000 0.760 58 L CB -0.847 41.252 42.059 0.068 0.000 0.893 58 L HN 0.031 8.311 8.230 0.084 0.000 0.434 59 D N -1.121 119.290 120.400 0.019 0.000 2.091 59 D HA -0.219 4.392 4.640 -0.048 0.000 0.199 59 D C 2.645 178.892 176.300 -0.089 0.000 0.980 59 D CA 3.445 57.406 54.000 -0.066 0.000 0.831 59 D CB -0.057 40.653 40.800 -0.151 0.000 0.987 59 D HN -0.316 7.941 8.370 0.009 0.119 0.460 60 Q N -0.280 119.458 119.800 -0.103 0.000 2.096 60 Q HA -0.283 3.974 4.340 -0.138 0.000 0.204 60 Q C 2.129 178.147 176.000 0.030 0.000 0.982 60 Q CA 2.344 58.105 55.803 -0.070 0.000 0.850 60 Q CB -0.519 28.210 28.738 -0.014 0.000 0.901 60 Q HN 0.115 8.306 8.270 -0.130 0.000 0.422 61 W N -0.138 121.127 121.300 -0.059 0.000 2.290 61 W HA -0.447 4.170 4.660 -0.072 0.000 0.328 61 W C 1.312 177.802 176.519 -0.047 0.000 1.272 61 W CA 3.265 60.573 57.345 -0.061 0.000 1.262 61 W CB -0.238 29.183 29.460 -0.067 0.000 1.151 61 W HN 0.554 8.888 8.180 0.257 0.000 0.473 62 E N -3.512 116.314 120.200 -0.624 0.000 2.150 62 E HA -0.315 3.286 4.350 -1.249 0.000 0.193 62 E C 1.505 177.842 176.600 -0.438 0.000 0.985 62 E CA 2.110 58.056 56.400 -0.757 0.000 0.814 62 E CB -0.476 28.970 29.700 -0.425 0.000 0.752 62 E HN -0.638 7.581 8.360 -0.235 0.000 0.466 63 I N -1.836 118.575 120.570 -0.264 0.000 2.530 63 I HA -0.343 3.726 4.170 -0.168 0.000 0.257 63 I C 1.272 177.292 176.117 -0.162 0.000 1.179 63 I CA 2.535 63.729 61.300 -0.178 0.000 1.440 63 I CB 0.239 38.160 38.000 -0.132 0.000 1.087 63 I HN -0.365 7.598 8.210 -0.218 0.116 0.440 64 C N -3.646 115.539 119.300 -0.190 0.000 2.800 64 C HA 0.090 4.497 4.460 -0.088 0.000 0.379 64 C C -0.953 173.916 174.990 -0.202 0.000 1.304 64 C CA 0.443 59.386 59.018 -0.125 0.000 1.960 64 C CB 2.298 30.025 27.740 -0.022 0.000 2.599 64 C HN -0.322 7.603 8.230 -0.244 0.159 0.578 65 K N 2.619 122.729 120.400 -0.484 0.000 2.580 65 K HA -0.135 4.174 4.320 -0.444 -0.255 0.278 65 K C -1.090 175.339 176.600 -0.285 0.000 0.960 65 K CA 1.133 57.040 56.287 -0.633 0.000 0.988 65 K CB -0.629 31.053 32.500 -1.363 0.000 0.887 65 K HN -0.122 7.569 8.250 -0.635 0.178 0.509 66 P HA 0.036 4.389 4.420 -0.111 0.000 0.230 66 P C -0.524 176.848 177.300 0.120 0.000 1.158 66 P CA 0.374 63.453 63.100 -0.034 0.000 0.769 66 P CB 0.290 32.024 31.700 0.057 0.000 0.807 67 K N -1.180 119.263 120.400 0.071 0.000 2.455 67 K HA -0.228 4.201 4.320 0.182 0.000 0.269 67 K C -0.039 176.757 176.600 0.327 0.000 0.972 67 K CA 0.096 56.482 56.287 0.166 0.000 0.938 67 K CB -0.140 32.419 32.500 0.098 0.000 0.931 67 K HN -0.687 7.492 8.250 -0.007 0.067 0.507 68 Y N 0.038 120.469 120.300 0.217 0.000 2.314 68 Y HA -0.229 4.546 4.550 0.376 0.000 0.334 68 Y C -0.631 175.421 175.900 0.254 0.000 1.266 68 Y CA 0.858 59.112 58.100 0.257 0.000 1.391 68 Y CB 1.122 39.664 38.460 0.137 0.000 1.306 68 Y HN -0.123 8.380 8.280 0.371 0.000 0.558 69 L N 5.099 125.958 121.223 -0.607 0.000 2.343 69 L HA 0.280 4.586 4.340 -0.057 0.000 0.278 69 L C -1.698 174.900 176.870 -0.453 0.000 0.996 69 L CA -0.931 53.736 54.840 -0.289 0.000 0.831 69 L CB 2.862 44.947 42.059 0.043 0.000 1.232 69 L HN -0.360 7.244 8.230 -1.281 -0.143 0.413 70 N N 4.915 123.570 118.700 -0.075 0.000 2.529 70 N HA 0.069 4.904 4.740 0.158 0.000 0.278 70 N C 1.045 176.504 175.510 -0.086 0.000 1.146 70 N CA -0.298 52.784 53.050 0.054 0.000 0.980 70 N CB 1.345 39.918 38.487 0.143 0.000 1.124 70 N HN 0.273 8.665 8.380 0.019 0.000 0.458 71 K N 1.145 121.367 120.400 -0.297 0.000 2.362 71 K HA -0.172 3.689 4.320 -0.765 0.000 0.200 71 K C 0.706 177.185 176.600 -0.202 0.000 1.046 71 K CA 2.715 58.665 56.287 -0.561 0.000 0.952 71 K CB -0.920 31.169 32.500 -0.685 0.000 0.753 71 K HN 0.481 8.628 8.250 -0.173 0.000 0.466 72 T N 1.226 115.726 114.554 -0.090 0.000 3.072 72 T HA -0.159 4.164 4.350 -0.046 0.000 0.266 72 T C 0.635 175.328 174.700 -0.012 0.000 1.127 72 T CA 2.573 64.652 62.100 -0.036 0.000 1.107 72 T CB -0.783 68.082 68.868 -0.004 0.000 0.910 72 T HN -0.069 8.079 8.240 -0.065 0.053 0.513 73 S N 0.207 115.909 115.700 0.003 0.000 2.478 73 S HA -0.017 4.478 4.470 0.042 0.000 0.222 73 S C 0.888 175.537 174.600 0.082 0.000 1.008 73 S CA 1.853 60.081 58.200 0.047 0.000 0.928 73 S CB 0.951 64.192 63.200 0.067 0.000 0.781 73 S HN -0.306 7.819 8.310 -0.017 0.175 0.518 74 V N -6.045 113.901 119.914 0.053 0.000 3.661 74 V HA 0.358 4.552 4.120 0.123 0.000 0.271 74 V C 0.879 176.907 176.094 -0.111 0.000 1.315 74 V CA 0.013 62.340 62.300 0.046 0.000 1.072 74 V CB 1.112 33.033 31.823 0.163 0.000 0.830 74 V HN -0.878 7.161 8.190 -0.005 0.148 0.443 75 R N 1.215 121.667 120.500 -0.080 0.000 2.103 75 R HA -0.282 4.005 4.340 -0.087 0.000 0.234 75 R C -0.986 175.262 176.300 -0.086 0.000 1.132 75 R CA 5.489 61.541 56.100 -0.081 0.000 0.925 75 R CB -2.248 28.018 30.300 -0.058 0.000 0.842 75 R HN -0.000 8.232 8.270 -0.062 0.000 0.430 76 P HA -0.021 4.370 4.420 -0.048 0.000 0.221 76 P C 1.643 178.895 177.300 -0.081 0.000 1.150 76 P CA 1.772 64.840 63.100 -0.053 0.000 0.800 76 P CB -0.668 31.018 31.700 -0.023 0.000 0.787 77 G N -0.184 108.542 108.800 -0.123 0.000 2.421 77 G HA2 -0.157 3.761 3.960 -0.071 0.000 0.216 77 G HA3 -0.157 3.638 3.960 -0.274 0.000 0.216 77 G C 0.451 175.158 174.900 -0.321 0.000 1.171 77 G CA 1.589 46.570 45.100 -0.198 0.000 0.775 77 G HN 0.102 8.202 8.290 -0.106 0.126 0.543 78 L N -1.164 119.822 121.223 -0.394 0.000 3.108 78 L HA 0.287 4.474 4.340 -0.254 0.000 0.251 78 L C -0.125 176.652 176.870 -0.155 0.000 1.315 78 L CA -1.113 53.545 54.840 -0.304 0.000 1.048 78 L CB -0.435 41.393 42.059 -0.385 0.000 1.432 78 L HN -0.585 7.414 8.230 -0.384 0.000 0.543 79 K N -1.137 119.196 120.400 -0.113 0.000 2.283 79 K HA -0.261 4.024 4.320 -0.058 0.000 0.202 79 K C 0.321 176.895 176.600 -0.043 0.000 1.048 79 K CA 2.090 58.338 56.287 -0.064 0.000 0.948 79 K CB 0.026 32.497 32.500 -0.048 0.000 0.742 79 K HN -0.754 7.349 8.250 -0.121 0.074 0.458 80 N N -0.442 118.229 118.700 -0.048 0.000 2.109 80 N HA -0.120 4.608 4.740 -0.019 0.000 0.188 80 N C -0.009 175.489 175.510 -0.020 0.000 1.034 80 N CA 1.749 54.782 53.050 -0.028 0.000 0.846 80 N CB -0.602 37.869 38.487 -0.027 0.000 1.010 80 N HN 0.182 8.485 8.380 -0.065 0.037 0.425 81 C N 1.749 121.028 119.300 -0.034 0.000 2.619 81 C HA -0.113 4.344 4.460 -0.006 0.000 0.389 81 C C 0.265 175.259 174.990 0.007 0.000 1.314 81 C CA 0.571 59.577 59.018 -0.020 0.000 1.678 81 C CB -1.591 26.121 27.740 -0.048 0.000 2.398 81 C HN -0.294 7.902 8.230 -0.057 0.000 0.582 82 G N 7.121 115.949 108.800 0.046 0.000 2.601 82 G HA2 -0.397 3.629 3.960 0.111 0.000 0.252 82 G HA3 -0.397 3.649 3.960 0.143 0.000 0.252 82 G C -2.267 172.664 174.900 0.053 0.000 1.294 82 G CA -0.065 45.091 45.100 0.093 0.000 0.912 82 G HN 0.168 8.484 8.290 0.043 0.000 0.574 83 D N -2.174 118.264 120.400 0.062 0.000 2.687 83 D HA 0.322 4.971 4.640 0.016 0.000 0.264 83 D C 1.365 177.685 176.300 0.033 0.000 1.091 83 D CA -1.813 52.206 54.000 0.031 0.000 1.123 83 D CB 2.378 43.190 40.800 0.019 0.000 1.407 83 D HN -0.447 7.982 8.370 0.098 0.000 0.591 84 V N -0.325 119.598 119.914 0.016 0.000 2.343 84 V HA -0.362 3.764 4.120 0.010 0.000 0.247 84 V C 0.849 176.961 176.094 0.030 0.000 1.051 84 V CA 3.741 66.049 62.300 0.014 0.000 1.036 84 V CB 0.055 31.880 31.823 0.003 0.000 0.654 84 V HN 0.128 8.323 8.190 0.008 0.000 0.451 85 N N -0.005 118.709 118.700 0.024 0.000 2.137 85 N HA -0.288 4.466 4.740 0.023 0.000 0.190 85 N C 2.331 177.870 175.510 0.048 0.000 1.017 85 N CA 3.489 56.553 53.050 0.023 0.000 0.859 85 N CB -0.288 38.199 38.487 -0.001 0.000 1.002 85 N HN -0.114 8.275 8.380 0.015 0.000 0.428 86 C N -0.940 118.406 119.300 0.077 0.000 2.544 86 C HA -0.236 4.309 4.460 0.142 0.000 0.280 86 C C 1.613 176.713 174.990 0.184 0.000 1.295 86 C CA 3.654 62.770 59.018 0.163 0.000 1.702 86 C CB 0.514 28.419 27.740 0.274 0.000 2.090 86 C HN -0.739 7.410 8.230 0.066 0.120 0.493 87 I N 0.548 121.195 120.570 0.128 0.000 2.143 87 I HA -0.654 3.588 4.170 0.120 0.000 0.245 87 I C 1.873 178.073 176.117 0.138 0.000 1.068 87 I CA 4.571 65.935 61.300 0.107 0.000 1.326 87 I CB -0.336 37.684 38.000 0.035 0.000 1.028 87 I HN 0.203 8.474 8.210 0.101 0.000 0.412 88 G N -2.665 106.201 108.800 0.110 0.000 2.418 88 G HA2 -0.351 3.686 3.960 0.128 0.000 0.217 88 G HA3 -0.351 3.665 3.960 0.094 0.000 0.217 88 G C 1.091 176.100 174.900 0.181 0.000 1.158 88 G CA 2.117 47.294 45.100 0.128 0.000 0.771 88 G HN 0.157 8.495 8.290 0.083 0.002 0.545 89 R N 1.994 122.596 120.500 0.169 0.000 2.097 89 R HA -0.306 4.128 4.340 0.158 0.000 0.236 89 R C 2.466 178.923 176.300 0.262 0.000 1.135 89 R CA 2.753 58.962 56.100 0.183 0.000 0.934 89 R CB -0.545 29.846 30.300 0.151 0.000 0.846 89 R HN -0.758 7.511 8.270 0.145 0.088 0.431 90 I N -0.781 119.969 120.570 0.301 0.000 2.090 90 I HA -0.565 3.876 4.170 0.452 0.000 0.236 90 I C 1.528 177.832 176.117 0.313 0.000 1.064 90 I CA 4.312 65.830 61.300 0.363 0.000 1.324 90 I CB -0.534 37.657 38.000 0.318 0.000 1.044 90 I HN -0.323 8.057 8.210 0.283 0.000 0.399 91 H N 0.154 119.323 119.070 0.165 0.000 2.255 91 H HA -0.486 4.123 4.556 0.089 0.000 0.290 91 H C 2.403 177.799 175.328 0.114 0.000 1.087 91 H CA 4.862 60.977 56.048 0.112 0.000 1.213 91 H CB 0.226 30.040 29.762 0.086 0.000 1.349 91 H HN -0.352 8.132 8.280 0.339 0.000 0.487 92 T N 0.640 115.361 114.554 0.279 0.000 2.544 92 T HA -0.503 3.977 4.350 0.216 0.000 0.264 92 T C 1.463 176.268 174.700 0.175 0.000 1.096 92 T CA 5.350 67.580 62.100 0.217 0.000 1.181 92 T CB -0.301 68.696 68.868 0.215 0.000 0.864 92 T HN -0.013 8.427 8.240 0.334 0.000 0.415 93 Y N 1.680 122.042 120.300 0.103 0.000 1.967 93 Y HA -0.544 4.055 4.550 0.082 0.000 0.260 93 Y C 1.576 177.506 175.900 0.050 0.000 1.181 93 Y CA 2.953 61.103 58.100 0.085 0.000 1.097 93 Y CB -0.452 38.071 38.460 0.106 0.000 0.934 93 Y HN -0.593 7.894 8.280 0.345 0.000 0.492 94 L N -4.188 116.872 121.223 -0.271 0.000 2.151 94 L HA -0.559 3.383 4.340 -0.664 0.000 0.215 94 L C 2.196 178.869 176.870 -0.328 0.000 1.084 94 L CA 3.272 57.869 54.840 -0.405 0.000 0.764 94 L CB -0.802 41.137 42.059 -0.200 0.000 0.891 94 L HN -0.065 8.223 8.230 0.097 0.000 0.435 95 E N -1.613 118.467 120.200 -0.201 0.000 2.158 95 E HA -0.167 4.306 4.350 -0.166 -0.223 0.191 95 E C 2.250 178.883 176.600 0.054 0.000 0.982 95 E CA 1.871 58.224 56.400 -0.079 0.000 0.823 95 E CB 0.155 29.862 29.700 0.012 0.000 0.766 95 E HN 0.024 8.151 8.360 -0.141 0.148 0.468 96 L N -2.581 118.646 121.223 0.007 0.000 2.156 96 L HA -0.279 4.085 4.340 0.040 0.000 0.208 96 L C 1.466 178.239 176.870 -0.162 0.000 1.095 96 L CA 2.489 57.323 54.840 -0.011 0.000 0.770 96 L CB 0.306 42.412 42.059 0.079 0.000 0.914 96 L HN -0.101 7.985 8.230 -0.025 0.130 0.439 97 I N -10.247 110.173 120.570 -0.251 0.000 3.059 97 I HA -0.063 4.007 4.170 -0.166 0.000 0.270 97 I C 0.807 176.813 176.117 -0.185 0.000 1.238 97 I CA 0.575 61.727 61.300 -0.246 0.000 1.478 97 I CB 0.540 38.300 38.000 -0.399 0.000 1.097 97 I HN -0.353 7.647 8.210 -0.350 0.000 0.455 98 G N -0.491 108.212 108.800 -0.162 0.000 2.279 98 G HA2 -0.414 3.589 3.960 0.071 0.000 0.223 98 G HA3 -0.414 3.538 3.960 -0.015 0.000 0.223 98 G C -0.186 174.603 174.900 -0.186 0.000 1.015 98 G CA 0.690 45.757 45.100 -0.055 0.000 0.621 98 G HN -0.540 7.486 8.290 -0.187 0.152 0.506 99 A N 0.414 123.092 122.820 -0.237 0.000 2.038 99 A HA -0.252 3.968 4.320 -0.166 0.000 0.224 99 A C 0.027 177.391 177.584 -0.365 0.000 1.190 99 A CA 1.942 53.843 52.037 -0.227 0.000 0.668 99 A CB 0.186 19.064 19.000 -0.202 0.000 0.820 99 A HN -0.008 7.906 8.150 -0.244 0.089 0.474 100 I N -7.436 112.793 120.570 -0.569 0.000 2.686 100 I HA 0.181 3.070 4.170 -2.135 0.000 0.295 100 I C -1.647 173.815 176.117 -1.091 0.000 1.114 100 I CA -1.376 59.191 61.300 -1.221 0.000 1.038 100 I CB 3.282 40.776 38.000 -0.842 0.000 1.238 100 I HN -0.790 7.133 8.210 -0.420 0.036 0.420 101 N N -1.190 116.367 118.700 -1.905 0.000 2.727 101 N HA -0.411 3.847 4.740 -0.804 0.000 0.251 101 N C -1.662 173.738 175.510 -0.184 0.000 1.040 101 N CA 1.089 53.663 53.050 -0.793 0.000 0.712 101 N CB -2.268 36.069 38.487 -0.249 0.000 0.912 101 N HN 0.512 6.394 8.380 -4.163 0.000 0.545 102 F N -0.717 119.060 119.950 -0.289 0.000 2.459 102 F HA -0.075 4.421 4.527 -0.053 0.000 0.346 102 F C 0.528 176.378 175.800 0.082 0.000 1.128 102 F CA 0.899 58.867 58.000 -0.052 0.000 1.268 102 F CB 0.730 39.712 39.000 -0.031 0.000 1.161 102 F HN -0.515 7.659 8.300 -0.210 0.000 0.583 103 G N 6.749 115.017 108.800 -0.886 0.000 2.172 103 G HA2 -0.308 3.366 3.960 -0.476 0.000 0.244 103 G HA3 -0.308 3.175 3.960 -0.795 0.000 0.244 103 G C -0.913 173.891 174.900 -0.159 0.000 0.743 103 G CA 0.626 45.364 45.100 -0.603 0.000 1.146 103 G HN 0.316 7.898 8.290 -1.179 0.000 0.327 104 C N 1.253 120.528 119.300 -0.042 0.000 2.871 104 C HA 0.218 4.666 4.460 -0.021 0.000 0.378 104 C C -0.243 174.678 174.990 -0.115 0.000 1.052 104 C CA -0.958 58.044 59.018 -0.026 0.000 1.250 104 C CB 3.493 31.277 27.740 0.074 0.000 1.689 104 C HN -0.392 7.850 8.230 0.020 0.000 0.506 105 E N 1.681 121.810 120.200 -0.119 0.000 2.401 105 E HA -0.343 3.924 4.350 -0.138 0.000 0.199 105 E C -0.518 175.925 176.600 -0.262 0.000 1.023 105 E CA 1.817 58.125 56.400 -0.154 0.000 0.859 105 E CB -0.054 29.584 29.700 -0.104 0.000 0.780 105 E HN 0.323 8.635 8.360 -0.080 0.000 0.523 106 Q N -2.205 117.370 119.800 -0.376 0.000 2.399 106 Q HA 0.109 4.158 4.340 -0.485 0.000 0.307 106 Q C -1.390 174.071 176.000 -0.900 0.000 0.933 106 Q CA -1.066 54.336 55.803 -0.667 0.000 0.995 106 Q CB -0.369 27.837 28.738 -0.888 0.000 1.191 106 Q HN -0.117 7.905 8.270 -0.300 0.068 0.426 107 A N -1.350 121.113 122.820 -0.594 0.000 2.420 107 A HA 0.508 4.793 4.320 -0.319 -0.156 0.291 107 A C -0.902 176.373 177.584 -0.516 0.000 1.228 107 A CA -1.821 49.835 52.037 -0.635 0.000 0.933 107 A CB 2.316 20.458 19.000 -1.431 0.000 1.428 107 A HN -0.974 6.852 8.150 -0.512 0.017 0.493 108 V N -1.310 118.322 119.914 -0.470 0.000 3.528 108 V HA 0.084 4.113 4.120 -0.151 0.000 0.294 108 V C 0.050 176.078 176.094 -0.111 0.000 1.404 108 V CA -0.013 62.181 62.300 -0.177 0.000 1.065 108 V CB 0.458 32.292 31.823 0.019 0.000 0.904 108 V HN 0.234 8.218 8.190 -0.574 -0.139 0.435 109 Y N -2.043 118.265 120.300 0.013 0.000 2.500 109 Y HA 0.020 4.583 4.550 0.022 0.000 0.284 109 Y C 0.549 176.448 175.900 -0.002 0.000 1.118 109 Y CA 0.265 58.371 58.100 0.011 0.000 1.241 109 Y CB -0.560 37.905 38.460 0.008 0.000 1.171 109 Y HN -0.164 7.326 8.280 -1.221 0.057 0.540 110 N N -1.464 117.186 118.700 -0.083 0.000 2.216 110 N HA -0.171 4.640 4.740 0.118 0.000 0.183 110 N C 0.521 176.006 175.510 -0.041 0.000 1.017 110 N CA 0.456 53.505 53.050 -0.001 0.000 0.861 110 N CB -0.426 38.014 38.487 -0.078 0.000 0.986 110 N HN -0.002 7.985 8.380 -0.655 0.000 0.428 111 R N 0.000 120.438 120.500 -0.103 0.000 2.786 111 R HA 0.000 4.298 4.340 -0.069 0.000 0.208 111 R CA 0.000 56.061 56.100 -0.066 0.000 0.921 111 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 111 R HN 0.000 8.155 8.270 -0.191 0.000 0.535